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• W2038433793 abstract "We report a computational procedure for predicting hole mobility in a thin-film molecular solid in the presence of an adsorbate. We first describe the effect on mobility due to defects, which may take the form of vacancies in the surface layer of the film or molecules adsorbed onto the surface of the film. The method is based on an implementation of Marcus hop rate theory. The adsorbate is then treated as a defect and the relation between defect density and mobility is studied. We have characterized simple oligoacene species (especially naphthalene and pentacene) and, for validation, the unrelated species α,ω-dihexylquaterthiophene (DH4T). Results are consistent with published studies of the relationship between mobility and defect density and yield insight into the electronic structure characteristics that render a material suitable for use as a probe of the presence of an adsorbate." @default.
• W2038433793 created "2016-06-24" @default.
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• W2038433793 date "2010-06-24" @default.
• W2038433793 modified "2023-09-27" @default.
• W2038433793 title "Hole Mobility for Thin-Film Organic Molecular Solids in the Presence of Defects or Surface Adsorbates: Theory and Implications for Gas Detection" @default.
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• W2038433793 doi "https://doi.org/10.1021/jp100201q" @default.
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